2-chloro-4-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-6-methoxyphenol

• ChemBase编号: 550529
• 分子式: C20H24ClFN2O2
• 平均质量: 378.8681632
• 单一同位素质量: 378.15103392
• SMILES: c1(c(cc(cc1OC)CN1CCN(Cc2ccc(F)cc2)CCC1)Cl)O
• Canonical SMILES: COc1cc(CN2CCCN(CC2)Cc2ccc(cc2)F)cc(c1O)Cl
• InChI: InChI=1S/C20H24ClFN2O2/c1-26-19-12-16(11-18(21)20(19)25)14-24-8-2-7-23(9-10-24)13-15-3-5-17(22)6-4-15/h3-6,11-12,25H,2,7-10,13-14H2,1H3
• InChIKey: MXJCTQUNLJVVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-6-methoxyphenol
• IUPAC传统名: 2-chloro-4-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-6-methoxyphenol
• 别名: 2-chloro-4-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.76507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0380614
• LogD (pH = 7.4): 2.7815385
• Log P: 3.1784146
• 摩尔折射率: 103.5941 cm^3
• 极化性: 39.80333 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.48
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5